4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol

C6H12NO9P — CID 140561663

IUPAC4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol
SMILESNCC(O)C(O)C(O)C1(O)OP2(=O)OC1(O)O2
InChIInChI=1S/C6H12NO9P/c7-1-2(8)3(9)4(10)5(11)6(12)15-17(13,14-5)16-6/h2-4,8-12H,1,7H2
InChIKeyCSAGJZPILSZBTK-UHFFFAOYSA-N
MW273.13 g/mol
LogP-3.45
Rot. Bonds4

About 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol

4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol (PubChem CID 140561663) has the molecular formula C6H12NO9P and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol.

Molecular Properties

Compound Name4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol
PubChem CID140561663
Molecular FormulaC6H12NO9P
Molecular Weight273.13 g/mol
Exact Mass273.02
IUPAC Name4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol
SMILESNCC(O)C(O)C(O)C1(O)OP2(=O)OC1(O)O2
InChIInChI=1S/C6H12NO9P/c7-1-2(8)3(9)4(10)5(11)6(12)15-17(13,14-5)16-6/h2-4,8-12H,1,7H2
InChIKeyCSAGJZPILSZBTK-UHFFFAOYSA-N
XLogP-3.45
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.13
LogP ≤ 5-3.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol?
The IUPAC name of 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol (CID 140561663) is 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol.
What is the SMILES notation for 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol?
The canonical SMILES for 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol is NCC(O)C(O)C(O)C1(O)OP2(=O)OC1(O)O2.
What is the InChIKey of 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol?
The InChIKey is CSAGJZPILSZBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO9P/c7-1-2(8)3(9)4(10)5(11)6(12)15-17(13,14-5)16-6/h2-4,8-12H,1,7H2.
What are the key properties of 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol?
4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol has a molecular weight of 273.13 g/mol, XLogP of -3.45, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol is sourced from PubChem (CID 140561663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).